"First-principles study of excited states and dynamics in renewable energy materials"
, 499 DSL,
Energy materials are at the heart of various renewable energy technologies that are revolutionizing our future. Understanding and predicting excited states and their dynamics is central to many important energy materials problems, including photovoltaics, photocatalysis, photodetectors, photo-synthesis, optoelectronics, light-emitting diodes, and biosensors, to name but a few. In this talk, I will show you our developed large-scale time dependent density functional theory which can predict electronic excitations and their dynamics from first-principles. Using this method, we have studied fundamental physical problems underlying the operation of organic and hybrid solar cells, including exciton dissociation, exciton diffusion, charge transport in promising organic and perovskite materials.